3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside
PubChem CID: 52950912
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| Compound Synonyms | 3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside, CHEBI:67944, DTXSID501142537, Q27136421, 1-O-[3beta,22alpha-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose, Urs-12-en-28-oic acid, 3,22-dihydroxy-, I(2)-D-glucopyranosyl ester, (3I(2),22I+/-)-, 1268632-61-6 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C36H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZXWCKDLDCHGLN-ZNUSNMFFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.099 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.943 |
| Compound Name | 3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.617976200000003 |
| Inchi | InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients